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#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126086
loop_
_publ_author_name
'Ma, Yan'
'Zhai, Yuan-Qi'
'Ding, You-Song'
'Han, Tian'
'Zheng, Yan-Zhen'
_publ_section_title
;
 Understanding a pentagonal-bipyramidal holmium(iii) complex with a record
 energy barrier for magnetisation reversal.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3979
_journal_page_last               3982
_journal_paper_doi               10.1039/d0cc00500b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C31 H43 Ho N5 O2 Si2, C24 H20 B, C2 H2 N, 2(C5 H5 N)'
_chemical_formula_sum            'C67 H75 B Ho N8 O2 Si2'
_chemical_formula_weight         1256.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-31 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                95.521(2)
_cell_angle_beta                 108.465(2)
_cell_angle_gamma                90.850(2)
_cell_formula_units_Z            2
_cell_length_a                   13.665(2)
_cell_length_b                   14.335(2)
_cell_length_c                   17.329(3)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.74
_cell_volume                     3201.2(9)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29507
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.782
_diffrn_reflns_theta_min         1.573
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.745
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         13311
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0371P)²+3.3339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12017
_reflns_number_total             13311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00500b2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7126084--7126087.cif.'
_cod_database_code               7126086
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C63-N8 = C67-N8
 1.32 with sigma of 0.01
 C63-C64 = C64-C65 = C65-C66 = C66-C67
 1.36 with sigma of 0.01
 C63-C64
 1.36 with sigma of 0.01
3. Rigid bond restraints
 C63, C64, C65, C66, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N8) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C21(H21), C43(H43), C15(H15), C17(H17), C11(H11), C39(H39),
 C20(H20), C10(H10), C31(H31), C14(H14), C12(H12), C45(H45), C26(H26), C30(H30),
  C42(H42), C22(H22), C46(H46), C40(H40), C18(H18), C19(H19), C49(H49),
 C13(H13), C52(H52), C33(H33), C47(H47), C41(H41), C25(H25), C8(H8), C9(H9),
 C55(H55), C53(H53), C37(H37), C51(H51), C29(H29), C27(H27), C54(H54), C56(H56),
  C62(H62), C48(H48), C57(H57), C61(H61), C24(H24), C23(H23), C36(H36),
 C34(H34), C35(H35), C58(H58), C28(H28), C60(H60), C59(H59), C63(H63), C64(H64),
  C66(H66), C67(H67), C65(H65)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C4(H4A,
 H4B,H4C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.71647(2) 0.21829(2) 0.73155(2) 0.02204(4) Uani 1 1 d . . . . .
Si2 Si 1.00428(5) 0.21275(5) 0.82014(5) 0.02626(16) Uani 1 1 d . . . . .
Si1 Si 0.43363(6) 0.24561(5) 0.63000(5) 0.02747(16) Uani 1 1 d . . . . .
O2 O 0.88063(14) 0.21725(13) 0.78465(12) 0.0266(4) Uani 1 1 d . . . . .
O1 O 0.55381(14) 0.22728(13) 0.67432(12) 0.0279(4) Uani 1 1 d . . . . .
N1 N 0.75445(18) 0.36804(16) 0.67591(14) 0.0283(5) Uani 1 1 d . . . . .
N4 N 0.71743(18) 0.04067(16) 0.70764(14) 0.0299(5) Uani 1 1 d . . . . .
N2 N 0.71276(19) 0.35327(17) 0.83499(15) 0.0305(5) Uani 1 1 d . . . . .
N3 N 0.69440(17) 0.15138(16) 0.85526(14) 0.0279(5) Uani 1 1 d . . . . .
N5 N 0.72440(18) 0.17247(16) 0.58741(14) 0.0285(5) Uani 1 1 d . . . . .
C7 C 0.6893(2) 0.3920(2) 0.60608(18) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.626353 0.355834 0.581615 0.037 Uiso 1 1 calc R . . . .
C38 C 0.4711(2) 0.69536(18) 0.75342(17) 0.0276(6) Uani 1 1 d . . . . .
C16 C 0.8057(2) 0.1933(2) 0.56353(19) 0.0336(6) Uani 1 1 d . . . . .
H16 H 0.862859 0.228847 0.601658 0.040 Uiso 1 1 calc R . . . .
C44 C 0.4987(2) 0.71703(19) 0.91583(17) 0.0264(6) Uani 1 1 d . . . . .
C5 C 1.0626(2) 0.3134(2) 0.90001(19) 0.0378(7) Uani 1 1 d . . . . .
H5A H 1.041744 0.372640 0.877154 0.057 Uiso 1 1 calc GR . . . .
H5B H 1.138098 0.311437 0.917469 0.057 Uiso 1 1 calc GR . . . .
H5C H 1.038593 0.308661 0.947168 0.057 Uiso 1 1 calc GR . . . .
C50 C 0.3555(2) 0.81456(19) 0.81063(17) 0.0270(6) Uani 1 1 d . . . . .
C21 C 0.6438(2) -0.0185(2) 0.71380(19) 0.0365(7) Uani 1 1 d . . . . .
H21 H 0.585146 0.006891 0.724696 0.044 Uiso 1 1 calc R . . . .
C32 C 0.3289(2) 0.6242(2) 0.80795(18) 0.0308(6) Uani 1 1 d . . . . .
C43 C 0.5655(2) 0.6533(2) 0.76610(19) 0.0322(6) Uani 1 1 d . . . . .
H43 H 0.604162 0.641804 0.820164 0.039 Uiso 1 1 calc R . . . .
C15 C 0.8104(3) 0.1657(2) 0.4862(2) 0.0437(8) Uani 1 1 d . . . . .
H15 H 0.869701 0.181237 0.471812 0.052 Uiso 1 1 calc R . . . .
C17 C 0.7988(2) 0.0020(2) 0.69144(18) 0.0345(6) Uani 1 1 d . . . . .
H17 H 0.851448 0.042632 0.686274 0.041 Uiso 1 1 calc R . . . .
C11 C 0.8418(2) 0.4215(2) 0.7103(2) 0.0376(7) Uani 1 1 d . . . . .
H11 H 0.888621 0.405986 0.760476 0.045 Uiso 1 1 calc R . . . .
C39 C 0.4203(3) 0.7119(2) 0.67267(18) 0.0358(7) Uani 1 1 d . . . . .
H39 H 0.355591 0.740473 0.660602 0.043 Uiso 1 1 calc R . . . .
C20 C 0.6499(3) -0.1152(2) 0.7049(2) 0.0484(9) Uani 1 1 d . . . . .
H20 H 0.596532 -0.155018 0.709913 0.058 Uiso 1 1 calc R . . . .
C10 C 0.8669(3) 0.4980(2) 0.6763(2) 0.0457(8) Uani 1 1 d . . . . .
H10 H 0.929560 0.534196 0.702435 0.055 Uiso 1 1 calc R . . . .
C31 C 0.6286(3) 0.4004(2) 0.8324(2) 0.0372(7) Uani 1 1 d . . . . .
H31 H 0.566977 0.383142 0.788393 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7271(3) 0.1150(3) 0.4302(2) 0.0497(9) Uani 1 1 d . . . . .
H14 H 0.727869 0.095263 0.376512 0.060 Uiso 1 1 calc R . . . .
C12 C 0.6449(2) 0.1224(2) 0.53244(19) 0.0347(7) Uani 1 1 d . . . . .
H12 H 0.587125 0.105909 0.548445 0.042 Uiso 1 1 calc R . . . .
C45 C 0.5853(2) 0.7803(2) 0.94147(19) 0.0360(7) Uani 1 1 d . . . . .
H45 H 0.594918 0.820475 0.903666 0.043 Uiso 1 1 calc R . . . .
N7 N 1.0011(3) -0.0137(3) 0.5794(2) 0.0641(9) Uani 1 1 d . . . . .
B1 B 0.4138(2) 0.7131(2) 0.82325(19) 0.0252(6) Uani 1 1 d . . . . .
C26 C 0.6110(2) 0.1654(2) 0.87916(19) 0.0348(7) Uani 1 1 d . . . . .
H26 H 0.558159 0.201557 0.847797 0.042 Uiso 1 1 calc R . . . .
C30 C 0.6258(3) 0.4729(2) 0.8902(2) 0.0426(8) Uani 1 1 d . . . . .
H30 H 0.563639 0.503728 0.886320 0.051 Uiso 1 1 calc R . . . .
C42 C 0.6056(3) 0.6272(2) 0.7029(2) 0.0418(8) Uani 1 1 d . . . . .
H42 H 0.669404 0.597171 0.714059 0.050 Uiso 1 1 calc R . . . .
C22 C 0.7672(2) 0.0995(2) 0.9003(2) 0.0385(7) Uani 1 1 d . . . . .
H22 H 0.827263 0.088613 0.884966 0.046 Uiso 1 1 calc R . . . .
C46 C 0.6573(2) 0.7870(3) 1.0191(2) 0.0449(8) Uani 1 1 d . . . . .
H46 H 0.713470 0.832160 1.033576 0.054 Uiso 1 1 calc R . . . .
C40 C 0.4600(3) 0.6884(2) 0.6091(2) 0.0466(9) Uani 1 1 d . . . . .
H40 H 0.423264 0.702314 0.555354 0.056 Uiso 1 1 calc R . . . .
C2 C 0.4149(3) 0.3712(2) 0.6085(2) 0.0440(8) Uani 1 1 d . . . . .
H2A H 0.440739 0.412350 0.659866 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.341267 0.380265 0.582635 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.453032 0.386385 0.571607 0.066 Uiso 1 1 calc GR . . . .
C18 C 0.8100(3) -0.0934(2) 0.6820(2) 0.0446(8) Uani 1 1 d . . . . .
H18 H 0.869076 -0.117621 0.670889 0.053 Uiso 1 1 calc R . . . .
C19 C 0.7343(3) -0.1528(2) 0.6888(2) 0.0500(9) Uani 1 1 d . . . . .
H19 H 0.740024 -0.218822 0.682419 0.060 Uiso 1 1 calc R . . . .
C49 C 0.4936(2) 0.6586(2) 0.97484(19) 0.0359(7) Uani 1 1 d . . . . .
H49 H 0.437720 0.613319 0.961289 0.043 Uiso 1 1 calc R . . . .
C13 C 0.6430(3) 0.0935(2) 0.4538(2) 0.0455(8) Uani 1 1 d . . . . .
H13 H 0.584360 0.059280 0.416265 0.055 Uiso 1 1 calc R . . . .
C3 C 0.3793(3) 0.1746(3) 0.5277(2) 0.0503(9) Uani 1 1 d . . . . .
H3A H 0.419248 0.189884 0.492154 0.075 Uiso 1 1 calc GR . . . .
H3B H 0.307019 0.189333 0.502617 0.075 Uiso 1 1 calc GR . . . .
H3C H 0.383240 0.107674 0.534893 0.075 Uiso 1 1 calc GR . . . .
C52 C 0.3661(3) 0.9844(2) 0.8048(2) 0.0493(9) Uani 1 1 d . . . . .
H52 H 0.408598 1.039376 0.810668 0.059 Uiso 1 1 calc R . . . .
C33 C 0.3230(2) 0.5457(2) 0.7518(2) 0.0426(8) Uani 1 1 d . . . . .
H33 H 0.370098 0.542985 0.721542 0.051 Uiso 1 1 calc R . . . .
C47 C 0.6481(2) 0.7290(3) 1.0751(2) 0.0443(8) Uani 1 1 d . . . . .
H47 H 0.697042 0.733961 1.128541 0.053 Uiso 1 1 calc R . . . .
C41 C 0.5523(3) 0.6452(2) 0.6239(2) 0.0492(9) Uani 1 1 d . . . . .
H41 H 0.579111 0.627875 0.580507 0.059 Uiso 1 1 calc R . . . .
N6 N 1.0743(3) 0.2716(3) 0.4325(3) 0.0635(10) Uani 1 1 d . . . . .
C25 C 0.5975(3) 0.1302(2) 0.9466(2) 0.0429(8) Uani 1 1 d . . . . .
H25 H 0.537431 0.142629 0.961492 0.051 Uiso 1 1 calc R . . . .
C8 C 0.7090(3) 0.4669(2) 0.5676(2) 0.0393(7) Uani 1 1 d . . . . .
H8 H 0.661177 0.480884 0.517334 0.047 Uiso 1 1 calc R . . . .
C6 C 1.0425(2) 0.1012(2) 0.8675(2) 0.0443(8) Uani 1 1 d . . . . .
H6A H 1.020019 0.100263 0.915785 0.066 Uiso 1 1 calc GR . . . .
H6B H 1.117698 0.097430 0.883666 0.066 Uiso 1 1 calc GR . . . .
H6C H 1.009657 0.047504 0.827674 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.7990(3) 0.5207(2) 0.6035(2) 0.0460(8) Uani 1 1 d . . . . .
H9 H 0.814248 0.572816 0.578563 0.055 Uiso 1 1 calc R . . . .
C55 C 0.2498(2) 0.8240(2) 0.7892(2) 0.0400(7) Uani 1 1 d . . . . .
H55 H 0.206664 0.769232 0.782422 0.048 Uiso 1 1 calc R . . . .
C53 C 0.2619(3) 0.9909(2) 0.7849(2) 0.0395(7) Uani 1 1 d . . . . .
H53 H 0.230750 1.049551 0.776777 0.047 Uiso 1 1 calc R . . . .
C4 C 1.0619(2) 0.2169(3) 0.7355(2) 0.0418(8) Uani 1 1 d . . . . .
H4A H 1.035414 0.162491 0.694808 0.063 Uiso 1 1 calc GR . . . .
H4B H 1.137289 0.215682 0.758014 0.063 Uiso 1 1 calc GR . . . .
H4C H 1.043183 0.274674 0.709434 0.063 Uiso 1 1 calc GR . . . .
C37 C 0.2575(2) 0.6217(2) 0.8505(2) 0.0426(8) Uani 1 1 d . . . . .
H37 H 0.259136 0.671987 0.890881 0.051 Uiso 1 1 calc R . . . .
C51 C 0.4113(3) 0.8984(2) 0.8167(3) 0.0495(9) Uani 1 1 d . . . . .
H51 H 0.484195 0.896899 0.829637 0.059 Uiso 1 1 calc R . . . .
C29 C 0.7142(3) 0.4994(3) 0.9530(2) 0.0552(10) Uani 1 1 d . . . . .
H29 H 0.714949 0.549296 0.993505 0.066 Uiso 1 1 calc R . . . .
C27 C 0.7979(3) 0.3800(3) 0.8970(2) 0.0469(9) Uani 1 1 d . . . . .
H27 H 0.858969 0.347452 0.900442 0.056 Uiso 1 1 calc R . . . .
C54 C 0.2034(3) 0.9097(2) 0.7771(3) 0.0511(9) Uani 1 1 d . . . . .
H54 H 0.130464 0.911924 0.763269 0.061 Uiso 1 1 calc R . . . .
C56 C 0.9965(3) 0.2939(3) 0.3696(3) 0.0566(10) Uani 1 1 d . . . . .
H56 H 0.993880 0.268292 0.316323 0.068 Uiso 1 1 calc R . . . .
C62 C 1.0756(3) 0.0523(2) 0.4879(2) 0.0501(9) Uani 1 1 d . . . . .
H62 H 1.129360 0.089845 0.480850 0.060 Uiso 1 1 calc R . . . .
C48 C 0.5668(3) 0.6637(3) 1.0526(2) 0.0459(8) Uani 1 1 d . . . . .
H48 H 0.560451 0.621728 1.090209 0.055 Uiso 1 1 calc R . . . .
C57 C 0.9200(3) 0.3514(3) 0.3764(3) 0.0541(10) Uani 1 1 d . . . . .
H57 H 0.866080 0.364937 0.329222 0.065 Uiso 1 1 calc R . . . .
C1 C 0.3538(3) 0.2174(3) 0.6950(2) 0.0507(9) Uani 1 1 d . . . . .
H1A H 0.358456 0.150820 0.703720 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.281635 0.230679 0.667642 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.379314 0.255815 0.747957 0.076 Uiso 1 1 calc GR . . . .
C61 C 1.0776(3) 0.0388(3) 0.5651(2) 0.0533(9) Uani 1 1 d . . . . .
H61 H 1.133324 0.066264 0.610294 0.064 Uiso 1 1 calc R . . . .
C24 C 0.6728(3) 0.0768(3) 0.9919(2) 0.0498(9) Uani 1 1 d . . . . .
H24 H 0.665695 0.051418 1.038583 0.060 Uiso 1 1 calc R . . . .
C23 C 0.7585(3) 0.0610(3) 0.9681(2) 0.0516(9) Uani 1 1 d . . . . .
H23 H 0.811406 0.023858 0.998140 0.062 Uiso 1 1 calc R . . . .
C36 C 0.1838(3) 0.5480(3) 0.8356(3) 0.0553(10) Uani 1 1 d . . . . .
H36 H 0.135549 0.549798 0.864942 0.066 Uiso 1 1 calc R . . . .
C34 C 0.2509(3) 0.4712(2) 0.7384(3) 0.0568(10) Uani 1 1 d . . . . .
H34 H 0.250808 0.418745 0.700474 0.068 Uiso 1 1 calc R . . . .
C35 C 0.1802(3) 0.4731(3) 0.7794(3) 0.0584(11) Uani 1 1 d . . . . .
H35 H 0.129487 0.423340 0.768991 0.070 Uiso 1 1 calc R . . . .
C58 C 0.9227(4) 0.3888(3) 0.4526(3) 0.0652(11) Uani 1 1 d . . . . .
H58 H 0.870751 0.428826 0.459642 0.078 Uiso 1 1 calc R . . . .
N8 N 1.1672(4) 0.2459(4) 1.1202(3) 0.1062(16) Uani 1 1 d D U . . .
C28 C 0.8022(3) 0.4523(3) 0.9564(3) 0.0672(13) Uani 1 1 d . . . . .
H28 H 0.865080 0.469506 0.999089 0.081 Uiso 1 1 calc R . . . .
C60 C 1.0754(3) 0.3085(3) 0.5060(3) 0.0689(13) Uani 1 1 d . . . . .
H60 H 1.129832 0.293315 0.552243 0.083 Uiso 1 1 calc R . . . .
C59 C 1.0028(4) 0.3669(3) 0.5192(3) 0.0737(14) Uani 1 1 d . . . . .
H59 H 1.007419 0.392052 0.573042 0.088 Uiso 1 1 calc R . . . .
C63 C 1.1262(4) 0.3264(4) 1.1317(4) 0.0991(17) Uani 1 1 d D U . . .
H63 H 1.171288 0.380864 1.146337 0.119 Uiso 1 1 calc R . . . .
C64 C 1.0296(4) 0.3383(5) 1.1248(4) 0.1001(17) Uani 1 1 d D U . . .
H64 H 0.998702 0.397320 1.123006 0.120 Uiso 1 1 calc R . . . .
C66 C 1.0086(4) 0.1684(4) 1.1109(4) 0.0970(17) Uani 1 1 d D U . . .
H66 H 0.964529 0.114949 1.106701 0.116 Uiso 1 1 calc R . . . .
C67 C 1.1085(5) 0.1619(5) 1.1075(4) 0.1045(18) Uani 1 1 d D U . . .
H67 H 1.135569 0.103132 1.096948 0.125 Uiso 1 1 calc R . . . .
C65 C 0.9798(6) 0.2557(5) 1.1207(5) 0.120(2) Uani 1 1 d D U . . .
H65 H 0.912662 0.260428 1.125499 0.144 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ho1 O1 176.12(7) . . ?
O2 Ho1 N1 84.56(7) . . ?
O2 Ho1 N4 86.98(7) . . ?
O2 Ho1 N2 89.84(8) . . ?
O2 Ho1 N3 90.06(7) . . ?
O2 Ho1 N5 92.36(7) . . ?
O1 Ho1 N1 91.57(7) . . ?
O1 Ho1 N4 95.87(7) . . ?
O1 Ho1 N2 89.40(8) . . ?
O1 Ho1 N3 93.33(7) . . ?
O1 Ho1 N5 86.08(7) . . ?
N1 Ho1 N5 72.54(7) . . ?
N4 Ho1 N1 142.26(8) . . ?
N4 Ho1 N5 71.15(7) . . ?
N2 Ho1 N1 72.93(8) . . ?
N2 Ho1 N4 143.83(8) . . ?
N2 Ho1 N3 71.89(8) . . ?
N2 Ho1 N5 145.01(7) . . ?
N3 Ho1 N1 144.41(8) . . ?
N3 Ho1 N4 72.09(8) . . ?
N3 Ho1 N5 142.97(7) . . ?
O2 Si2 C5 111.33(12) . . ?
O2 Si2 C6 111.18(13) . . ?
O2 Si2 C4 110.20(13) . . ?
C5 Si2 C4 108.44(15) . . ?
C6 Si2 C5 107.99(16) . . ?
C6 Si2 C4 107.56(17) . . ?
O1 Si1 C2 111.47(13) . . ?
O1 Si1 C3 112.46(14) . . ?
O1 Si1 C1 110.95(13) . . ?
C3 Si1 C2 105.19(17) . . ?
C1 Si1 C2 108.14(17) . . ?
C1 Si1 C3 108.37(19) . . ?
Si2 O2 Ho1 176.80(12) . . ?
Si1 O1 Ho1 173.87(12) . . ?
C7 N1 Ho1 119.55(18) . . ?
C7 N1 C11 117.3(3) . . ?
C11 N1 Ho1 122.94(19) . . ?
C21 N4 Ho1 124.3(2) . . ?
C21 N4 C17 116.9(3) . . ?
C17 N4 Ho1 118.68(18) . . ?
C31 N2 Ho1 123.7(2) . . ?
C27 N2 Ho1 119.8(2) . . ?
C27 N2 C31 116.5(3) . . ?
C26 N3 Ho1 122.70(19) . . ?
C22 N3 Ho1 120.5(2) . . ?
C22 N3 C26 116.8(3) . . ?
C16 N5 Ho1 123.76(19) . . ?
C12 N5 Ho1 119.1(2) . . ?
C12 N5 C16 117.1(3) . . ?
N1 C7 C8 123.2(3) . . ?
C43 C38 C39 115.0(3) . . ?
C43 C38 B1 124.2(2) . . ?
C39 C38 B1 120.3(3) . . ?
N5 C16 C15 123.2(3) . . ?
C45 C44 B1 121.5(2) . . ?
C49 C44 C45 113.9(3) . . ?
C49 C44 B1 124.6(3) . . ?
C55 C50 B1 124.9(2) . . ?
C55 C50 C51 113.7(3) . . ?
C51 C50 B1 121.3(3) . . ?
N4 C21 C20 122.7(3) . . ?
C33 C32 B1 122.8(3) . . ?
C33 C32 C37 114.7(3) . . ?
C37 C32 B1 122.4(3) . . ?
C38 C43 C42 122.9(3) . . ?
C14 C15 C16 118.7(3) . . ?
N4 C17 C18 123.5(3) . . ?
N1 C11 C10 123.1(3) . . ?
C40 C39 C38 122.9(3) . . ?
C19 C20 C21 119.1(3) . . ?
C9 C10 C11 118.5(3) . . ?
N2 C31 C30 123.7(3) . . ?
C13 C14 C15 118.7(3) . . ?
N5 C12 C13 123.1(3) . . ?
C46 C45 C44 123.3(3) . . ?
C62 N7 C61 116.3(3) 2_756 . ?
C38 B1 C44 110.6(2) . . ?
C38 B1 C50 107.8(2) . . ?
C38 B1 C32 106.9(2) . . ?
C44 B1 C50 110.3(2) . . ?
C44 B1 C32 110.0(2) . . ?
C32 B1 C50 111.2(2) . . ?
N3 C26 C25 123.8(3) . . ?
C29 C30 C31 118.7(3) . . ?
C41 C42 C43 119.8(3) . . ?
N3 C22 C23 122.7(3) . . ?
C47 C46 C45 120.5(3) . . ?
C41 C40 C39 120.2(3) . . ?
C19 C18 C17 118.8(3) . . ?
C18 C19 C20 119.0(3) . . ?
C48 C49 C44 123.2(3) . . ?
C14 C13 C12 119.1(3) . . ?
C53 C52 C51 121.0(3) . . ?
C34 C33 C32 122.8(3) . . ?
C46 C47 C48 118.8(3) . . ?
C40 C41 C42 119.0(3) . . ?
C60 N6 C56 116.2(4) . . ?
C24 C25 C26 118.7(3) . . ?
C9 C8 C7 118.7(3) . . ?
C8 C9 C10 119.1(3) . . ?
C50 C55 C54 123.4(3) . . ?
C52 C53 C54 117.6(3) . . ?
C36 C37 C32 122.3(4) . . ?
C52 C51 C50 123.5(3) . . ?
C30 C29 C28 118.5(3) . . ?
N2 C27 C28 123.4(3) . . ?
C53 C54 C55 120.8(3) . . ?
N6 C56 C57 124.4(4) . . ?
N7 C62 C61 122.0(4) 2_756 . ?
C47 C48 C49 120.3(3) . . ?
C58 C57 C56 118.5(4) . . ?
C62 C61 N7 121.8(4) . . ?
C25 C24 C23 118.6(3) . . ?
C24 C23 C22 119.5(3) . . ?
C35 C36 C37 120.8(4) . . ?
C35 C34 C33 120.5(4) . . ?
C36 C35 C34 118.8(3) . . ?
C57 C58 C59 118.4(4) . . ?
C63 N8 C67 120.1(6) . . ?
C27 C28 C29 119.1(4) . . ?
N6 C60 C59 123.8(4) . . ?
C60 C59 C58 118.7(5) . . ?
C64 C63 N8 126.1(6) . . ?
C63 C64 C65 110.6(7) . . ?
C65 C66 C67 114.3(6) . . ?
C66 C67 N8 116.8(6) . . ?
C66 C65 C64 130.8(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O2 2.1390(18) . ?
Ho1 O1 2.1395(18) . ?
Ho1 N1 2.547(2) . ?
Ho1 N4 2.541(2) . ?
Ho1 N2 2.520(2) . ?
Ho1 N3 2.530(2) . ?
Ho1 N5 2.557(2) . ?
Si2 O2 1.6093(19) . ?
Si2 C5 1.875(3) . ?
Si2 C6 1.873(3) . ?
Si2 C4 1.877(3) . ?
Si1 O1 1.6152(19) . ?
Si1 C2 1.878(3) . ?
Si1 C3 1.878(4) . ?
Si1 C1 1.865(3) . ?
N1 C7 1.335(4) . ?
N1 C11 1.343(4) . ?
N4 C21 1.343(4) . ?
N4 C17 1.345(4) . ?
N2 C31 1.334(4) . ?
N2 C27 1.331(4) . ?
N3 C26 1.342(4) . ?
N3 C22 1.340(4) . ?
N5 C16 1.342(4) . ?
N5 C12 1.339(4) . ?
C7 C8 1.383(4) . ?
C38 C43 1.394(4) . ?
C38 C39 1.396(4) . ?
C38 B1 1.640(4) . ?
C16 C15 1.383(4) . ?
C44 C45 1.407(4) . ?
C44 B1 1.650(4) . ?
C44 C49 1.400(4) . ?
C50 B1 1.668(4) . ?
C50 C55 1.386(4) . ?
C50 C51 1.391(4) . ?
C21 C20 1.387(5) . ?
C32 B1 1.654(4) . ?
C32 C33 1.399(5) . ?
C32 C37 1.399(4) . ?
C43 C42 1.396(4) . ?
C15 C14 1.379(5) . ?
C17 C18 1.379(4) . ?
C11 C10 1.382(4) . ?
C39 C40 1.390(5) . ?
C20 C19 1.375(5) . ?
C10 C9 1.380(5) . ?
C31 C30 1.382(5) . ?
C14 C13 1.376(5) . ?
C12 C13 1.378(5) . ?
C45 C46 1.386(4) . ?
N7 C62 1.360(5) 2_756 ?
N7 C61 1.377(5) . ?
C26 C25 1.379(4) . ?
C30 C29 1.364(5) . ?
C42 C41 1.382(5) . ?
C22 C23 1.383(5) . ?
C46 C47 1.371(5) . ?
C40 C41 1.375(5) . ?
C18 C19 1.370(5) . ?
C49 C48 1.396(4) . ?
C52 C53 1.363(5) . ?
C52 C51 1.390(5) . ?
C33 C34 1.392(4) . ?
C47 C48 1.374(5) . ?
N6 C56 1.328(5) . ?
N6 C60 1.327(6) . ?
C25 C24 1.373(5) . ?
C8 C9 1.375(5) . ?
C55 C54 1.394(4) . ?
C53 C54 1.373(5) . ?
C37 C36 1.397(5) . ?
C29 C28 1.376(6) . ?
C27 C28 1.375(5) . ?
C56 C57 1.369(6) . ?
C62 C61 1.361(5) . ?
C57 C58 1.364(6) . ?
C24 C23 1.374(5) . ?
C36 C35 1.368(6) . ?
C34 C35 1.368(6) . ?
C58 C59 1.381(6) . ?
N8 C63 1.315(6) . ?
N8 C67 1.396(6) . ?
C60 C59 1.367(7) . ?
C63 C64 1.304(5) . ?
C64 C65 1.341(7) . ?
C66 C67 1.390(6) . ?
C66 C65 1.328(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351766
